(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H24N4 — CID 103918281

IUPAC(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H24N4/c1-3-13-12(7-17(2)16-13)9-18-8-11-5-4-6-15-14(11)10-18/h7,11,14-15H,3-6,8-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyWWWLQCBSJTXXIL-SMDDNHRTSA-N
MW248.37 g/mol
LogP1.17
Rot. Bonds3

About (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103918281) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103918281
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H24N4/c1-3-13-12(7-17(2)16-13)9-18-8-11-5-4-6-15-14(11)10-18/h7,11,14-15H,3-6,8-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyWWWLQCBSJTXXIL-SMDDNHRTSA-N
XLogP1.17
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103918281) is (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is WWWLQCBSJTXXIL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H24N4/c1-3-13-12(7-17(2)16-13)9-18-8-11-5-4-6-15-14(11)10-18/h7,11,14-15H,3-6,8-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 248.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103918281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).